Dear Theochemists,
Professor Martin Head-Gordon of UC Berkeley (
http://www.cchem.berkeley.edu/mhggrp/Head-Gordon_Home.html) will be
visiting for the Boston Theochem seminar series. Prof. Head-Gordon is one
of the most well-known names in electronic structure--his abstract is
below. His talk will be at MIT on March 1 (
http://people.bu.edu/theochem/schedule.html), and his visit to *Harvard
will be on March 2* (Thursday).
*Please let me know if you would be interested in lunch or a meeting slot
(no dinner this time).*
Title: "Some advances in density functional theory for calculating and
analyzing chemical interactions."
Density functional theory (DFT) is the most widely used electronic
structure theory. Crucial to its future is the problem of designing
functionals with improved predictive power. I shall describe a new
approach to functional design, “survival of the most transferable”, and
show how the resulting functionals offer unprecedented accuracy for DFT
calculations of intermolecular interactions. As a counterpoint to this
vital numerical development, I will discuss the challenge of obtaining
physical insight into DFT calculations of intermolecular and
intra-molecular interactions. We are aiming to meet this challenge with
new energy decomposition analysis (EDA) methods that variationally separate
interactions associated with frozen fragment electronic structure, from any
spin-coupling, from induced electrostatics, and forward and backwards
charge transfer.
Cheers,
Nicolas